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Density Functional Theory Study on Hydrogen Bonding Interaction of Catechin‐(H 2 O) n
Author(s) -
Hu Feng,
Zhang Ying,
Zhang Hong,
Li Laicai,
Tian Anmin
Publication year - 2010
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.201090140
Subject(s) - chemistry , density functional theory , hydrogen bond , computational chemistry , hydrogen , crystallography , organic chemistry , molecule
Density functional theory B3LYP method with 6‐31G* basis set has been used to optimize the geometries of the catechin, water and catechin‐(H 2 O) n complexes. The vibrational frequencies have been studied at the same level to analyze these complexes. Six and eleven stable structures for the catechin‐H 2 O and catechin‐(H 2 O) 2 have been found, respectively. Theories of atoms in molecules (AIM) and natural bond orbital (NBO) have been utilized to investigate the hydrogen bonds involved in all the systems. The interaction energies of all the complexes corrected by basis set superposition error, are from −13.27 to −83.56 kJ/mol. All calculations also indicate that there are strong hydrogen‐bonding interactions in catechin‐water complexes. The strong hydrogen‐bonding contributes to the interaction energies dominantly. The O–H stretching motions in all the complexes are red‐shifted relative to that of the monomer.